1-[(2-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide

C21H31ClN4O3 — CID 652608

IUPAC1-[(2-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccccc1Cl)NC1(C(=O)NCCCN2CCOCC2)CCCCC1
InChIInChI=1S/C21H31ClN4O3/c22-17-7-2-3-8-18(17)24-20(28)25-21(9-4-1-5-10-21)19(27)23-11-6-12-26-13-15-29-16-14-26/h2-3,7-8H,1,4-6,9-16H2,(H,23,27)(H2,24,25,28)
InChIKeyVXUYPRPSERQKCM-UHFFFAOYSA-N
MW422.96 g/mol
LogP3.00
Rot. Bonds7

About 1-[(2-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide

1-[(2-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide (PubChem CID 652608) has the molecular formula C21H31ClN4O3 and a molecular weight of 422.96 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide
PubChem CID652608
Molecular FormulaC21H31ClN4O3
Molecular Weight422.96 g/mol
Exact Mass422.21
IUPAC Name1-[(2-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccccc1Cl)NC1(C(=O)NCCCN2CCOCC2)CCCCC1
InChIInChI=1S/C21H31ClN4O3/c22-17-7-2-3-8-18(17)24-20(28)25-21(9-4-1-5-10-21)19(27)23-11-6-12-26-13-15-29-16-14-26/h2-3,7-8H,1,4-6,9-16H2,(H,23,27)(H2,24,25,28)
InChIKeyVXUYPRPSERQKCM-UHFFFAOYSA-N
XLogP3.00
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide (CID 652608) is 1-[(2-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide is O=C(Nc1ccccc1Cl)NC1(C(=O)NCCCN2CCOCC2)CCCCC1.
What is the InChIKey of 1-[(2-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide?
The InChIKey is VXUYPRPSERQKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN4O3/c22-17-7-2-3-8-18(17)24-20(28)25-21(9-4-1-5-10-21)19(27)23-11-6-12-26-13-15-29-16-14-26/h2-3,7-8H,1,4-6,9-16H2,(H,23,27)(H2,24,25,28).
What are the key properties of 1-[(2-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide?
1-[(2-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide has a molecular weight of 422.96 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 652608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).